ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 459595
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(c(cc2)OC)O)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(c(c1)O)OC)CCc1ccccc1
• InChI: InChI=1S/C24H31NO4/c1-3-29-23(27)24(14-12-19-8-5-4-6-9-19)13-7-15-25(18-24)17-20-10-11-22(28-2)21(26)16-20/h4-6,8-11,16,26H,3,7,12-15,17-18H2,1-2H3
• InChIKey: IVVAWYKUESWIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-hydroxy-4-methoxybenzyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.886307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0597622
• LogD (pH = 7.4): 3.8281643
• Log P: 4.6155076
• 摩尔折射率: 114.5884 cm^3
• 极化性: 44.863087 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6